Esterase 2 as a Fluorescent Biosensor for the Detection of Organophosphorus Compounds: Docking and Electronic Insights from Molecular Dynamics

Organophosphorus compounds (OP) are mainly used in agriculture as pesticides. Unfortunately, each year many rural workers die intoxicated by those compounds. Sometimes the diagnosis of the exact molecule that caused the intoxication can be tardy. In this work, we have applied computational chemistry methodologies and Förster fluorescence resonance energy transfer theory to have a better understanding of the fluorescence profiles that are described in the literature.